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MAYBRIDGE-ZINC04344793

 MMsINC code: MMs02169962
Type: Neutral
Formula: C14H13ClN2O2
SMILES:   Clc1ccc(OCc2cc(ccc2)/C(=N\O)/N)cc1
InChI:   InChI=1/C14H13ClN2O2/c15-12-4-6-13(7-5-12)19-9-10-2-1-3-11(8-10)14(16)17-18/h1-8,18H,9H2,(H2,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.723 g/mol  logS: -4.00479  SlogP: 3.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660822  Sterimol/B1: 2.50546  Sterimol/B2: 3.69262  Sterimol/B3: 3.74592
  Sterimol/B4: 7.85048  Sterimol/L: 16.438 
 
 Surface and Volume Properties
  Accessible surface: 510.291  Positive charged surface: 258.178  Negative charged surface: 252.113  Volume: 253.25
  Hydrophobic surface: 371.497  Hydrophilic surface: 138.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.